2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid

C20H20N2O6S — CID 12073962

IUPAC2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCO3)CCc2ccccc21
InChIInChI=1S/C20H20N2O6S/c23-19(24)12-22-17-4-2-1-3-13(17)5-7-16(20(22)25)21-29(26,27)15-6-8-18-14(11-15)9-10-28-18/h1-4,6,8,11,16,21H,5,7,9-10,12H2,(H,23,24)/t16-/m0/s1
InChIKeyQRONJMPRMKNEDQ-INIZCTEOSA-N
MW416.46 g/mol
LogP1.33
Rot. Bonds5

About 2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid

2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid (PubChem CID 12073962) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
PubChem CID12073962
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCO3)CCc2ccccc21
InChIInChI=1S/C20H20N2O6S/c23-19(24)12-22-17-4-2-1-3-13(17)5-7-16(20(22)25)21-29(26,27)15-6-8-18-14(11-15)9-10-28-18/h1-4,6,8,11,16,21H,5,7,9-10,12H2,(H,23,24)/t16-/m0/s1
InChIKeyQRONJMPRMKNEDQ-INIZCTEOSA-N
XLogP1.33
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)cyclohexyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 55361585
(2S,11S)-N-[(4-carbamimidoylphenyl)methyl]-11-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 10120360
N-[(3R,4S)-1-(2-hydroxyacetyl)-4-phenylpiperidin-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 169415587
N-(2-oxopiperidin-3-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 49457204
N-(4-hydroxycyclohexyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 43389822
N-[(4-carbamimidoylphenyl)methyl]-2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide
CID 10185338
N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]formamide;N-(2-methyl-13-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 142092535
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-2,3-dihydroindole
CID 46807431
3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-N-ethylpyrrolidine-1-carboxamide
CID 139006719
N-(2-fluorocyclopentyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 126857791
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4779685
2-[3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]-N-[[5-[(Z)-N'-propoxycarbamimidoyl]thiophen-2-yl]methyl]acetamide
CID 22985341

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid (CID 12073962) is 2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid is O=C(O)CN1C(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCO3)CCc2ccccc21.
What is the InChIKey of 2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?
The InChIKey is QRONJMPRMKNEDQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N2O6S/c23-19(24)12-22-17-4-2-1-3-13(17)5-7-16(20(22)25)21-29(26,27)15-6-8-18-14(11-15)9-10-28-18/h1-4,6,8,11,16,21H,5,7,9-10,12H2,(H,23,24)/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?
2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid has a molecular weight of 416.46 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid is sourced from PubChem (CID 12073962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).